Force in scf theories
Abstract
A new force approach is reported in which we improve the wavefunction so that the Hellmann-Feynman theorem is satisfied. A sufficient condition for the Hellmann-Feynman theorem to be satisfied is that the basis set includes AO derivatives ∂ xr/∂ xrfor any basis xr. Here we test a procedure in which only the first derivative AOs are added to the "parent" AOs. The results are very encouraging.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- October 1980
- DOI:
- 10.1016/0009-2614(80)80527-6
- Bibcode:
- 1980CPL....75..340N